CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112133_s0_p0 (13274)

Formula C₂₄H₂₃ClN₂

MW 374.91

InChIKey ZMGJMFUZMUYSJM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.84

logP 5.2796

PSA 15.6

MR 121.294

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.02524

PM7_Total_Energy_ev -3896.39126

PM7_Electronic_Energy_ev -34433.48857

PM7_Dipole_Debye 6.42723

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.515

PM7_LUMO_Energy_ev 0.065

PM7_COSMO_Area_square_ang 373.74

PM7_COSMO_Volue_cubic_ang 470.85

PM7_Electron_Affinity_ev -0.065

PM7_Ionization_Energy_ev 8.515

PM7_Energy_Gap_ev 8.58

PM7_Global_Hardness_ev 4.29

PM7_Global_Softness_ev 0.2331002331002331

PM7_Chemical_Potential_ev -4.225

PM7_Electronigativity_ev 4.225

PM7_Back_Donation_Energy_ev -1.0725

PM7_Electrophilicity_ev 2.0804924242424243

OPENEYE_Name (5~{R})-3-[2-(4-chlorophenyl)ethyl]-2-methyl-5-phenyl-1,5-dihydro-2,4-benzodiazepine

SMILES c1ccc(cc1)C2c3ccccc3CN(C(=N2)CCc4ccc(cc4)Cl)C

Canonical_SMILES Clc1ccc(cc1)CCC1=N[C@H](c2ccccc2)c2c(CN1C)cccc2

InChI 1/C24H23ClN2/c1-27-17-20-9-5-6-10-22(20)24(19-7-3-2-4-8-19)26-23(27)16-13-18-11-14-21(25)15-12-18/h2-12,14-15,24H,13,16-17H2,1H3

InChI_3D 1S/C24H23ClN2/c1-27-17-20-9-5-6-10-22(20)24(19-7-3-2-4-8-19)26-23(27)16-13-18-11-14-21(25)15-12-18/h2-12,14-15,24H,13,16-17H2,1H3/t24-/m1/s1

AuxInfo 1/0/N:22,1,2,3,4,5,6,7,8,9,10,11,23,12,13,24,20,17,14,15,18,16,19,21,27,25,26/E:(3,4)(7,8)(11,12)(14,15)/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCNNClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;;d10;s11;d6s7;d8;d9s15;s10d11;s12d13;;s15;s14s16;;s17;s19s23;d19s21;s19s20s22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;/rC:.1239,-3.8514,0;-.4436,-3.028,0;1.1212,-3.7773,0;3.9596,.4979,0;3.9567,-.5076,0;-.0095,-2.1214,0;1.5554,-2.8707,0;3.0895,1.006,0;3.0837,-1.0052,0;-3.4981,-.865,0;-3.4969,.87,0;-4.5033,-.8642,0;-4.5021,.8708,0;.9922,-2.0381,0;2.222,.5029,0;2.2192,-.5026,0;-3,.0022,0;-5.0104,.0036,0;;1.429,1.1418,0;1.4241,-1.1362,0;-.6542,2.2829,0;-2,.0015,0;-1,.0007,0;.436,-.9143,0;.4384,.9159,0;-6.0104,.0044,0;-.092,-4.3023,0;-.9421,-3.0672,0;1.4032,-4.1902,0;4.3936,.7462,0;4.3887,-.7594,0;-.2933,-1.7097,0;2.054,-2.8337,0;3.0903,1.506,0;3.0816,-1.5052,0;-3.2478,-1.2978,0;-3.2459,1.3025,0;-4.7524,-1.2978,0;-4.7505,1.3047,0;1.2129,1.5927,0;1.821,1.4522,0;1.8153,-1.4476,0;-.2636,2.5951,0;-1.0448,1.9707,0;-.9664,2.6735,0;-1.9996,.5015,0;-2.0004,-.4985,0;-1.0004,-.4993,0;-.9996,.5007,0;

Duplicates CHEMBL112133_s0_p0;CHEMBL1794847_m1_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112133_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112133_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112133_s0_p0.sdf

Formula	C₂₄H₂₃ClN₂
MW	374.91
InChIKey	ZMGJMFUZMUYSJM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.84
logP	5.2796
PSA	15.6
MR	121.294
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.02524
PM7_Total_Energy_ev	-3896.39126
PM7_Electronic_Energy_ev	-34433.48857
PM7_Dipole_Debye	6.42723
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.515
PM7_LUMO_Energy_ev	0.065
PM7_COSMO_Area_square_ang	373.74
PM7_COSMO_Volue_cubic_ang	470.85
PM7_Electron_Affinity_ev	-0.065
PM7_Ionization_Energy_ev	8.515
PM7_Energy_Gap_ev	8.58
PM7_Global_Hardness_ev	4.29
PM7_Global_Softness_ev	0.2331002331002331
PM7_Chemical_Potential_ev	-4.225
PM7_Electronigativity_ev	4.225
PM7_Back_Donation_Energy_ev	-1.0725
PM7_Electrophilicity_ev	2.0804924242424243
OPENEYE_Name	(5~{R})-3-[2-(4-chlorophenyl)ethyl]-2-methyl-5-phenyl-1,5-dihydro-2,4-benzodiazepine
SMILES	c1ccc(cc1)C2c3ccccc3CN(C(=N2)CCc4ccc(cc4)Cl)C
Canonical_SMILES	Clc1ccc(cc1)CCC1=N[C@H](c2ccccc2)c2c(CN1C)cccc2
InChI	1/C24H23ClN2/c1-27-17-20-9-5-6-10-22(20)24(19-7-3-2-4-8-19)26-23(27)16-13-18-11-14-21(25)15-12-18/h2-12,14-15,24H,13,16-17H2,1H3
InChI_3D	1S/C24H23ClN2/c1-27-17-20-9-5-6-10-22(20)24(19-7-3-2-4-8-19)26-23(27)16-13-18-11-14-21(25)15-12-18/h2-12,14-15,24H,13,16-17H2,1H3/t24-/m1/s1
AuxInfo	1/0/N:22,1,2,3,4,5,6,7,8,9,10,11,23,12,13,24,20,17,14,15,18,16,19,21,27,25,26/E:(3,4)(7,8)(11,12)(14,15)/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCNNClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;;d10;s11;d6s7;d8;d9s15;s10d11;s12d13;;s15;s14s16;;s17;s19s23;d19s21;s19s20s22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;/rC:.1239,-3.8514,0;-.4436,-3.028,0;1.1212,-3.7773,0;3.9596,.4979,0;3.9567,-.5076,0;-.0095,-2.1214,0;1.5554,-2.8707,0;3.0895,1.006,0;3.0837,-1.0052,0;-3.4981,-.865,0;-3.4969,.87,0;-4.5033,-.8642,0;-4.5021,.8708,0;.9922,-2.0381,0;2.222,.5029,0;2.2192,-.5026,0;-3,.0022,0;-5.0104,.0036,0;;1.429,1.1418,0;1.4241,-1.1362,0;-.6542,2.2829,0;-2,.0015,0;-1,.0007,0;.436,-.9143,0;.4384,.9159,0;-6.0104,.0044,0;-.092,-4.3023,0;-.9421,-3.0672,0;1.4032,-4.1902,0;4.3936,.7462,0;4.3887,-.7594,0;-.2933,-1.7097,0;2.054,-2.8337,0;3.0903,1.506,0;3.0816,-1.5052,0;-3.2478,-1.2978,0;-3.2459,1.3025,0;-4.7524,-1.2978,0;-4.7505,1.3047,0;1.2129,1.5927,0;1.821,1.4522,0;1.8153,-1.4476,0;-.2636,2.5951,0;-1.0448,1.9707,0;-.9664,2.6735,0;-1.9996,.5015,0;-2.0004,-.4985,0;-1.0004,-.4993,0;-.9996,.5007,0;
Duplicates	CHEMBL112133_s0_p0;CHEMBL1794847_m1_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112133_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112133_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112133_s0_p0.sdf